2-methyl-4-{3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 845422
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)11-9-15-5-4-6-16(13-15)19(23)22-12-10-17-7-8-18(14-22)21(17)3/h4-6,13,17-18,24H,7-12,14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: SUUFDEAHISMOER-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6980956
• LogD (pH = 7.4): 0.9891042
• Log P: 2.3666809
• 摩尔折射率: 97.9556 cm^3
• 极化性: 37.710728 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4